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Also known as: 41263-74-5, 4-methylamino-3-nitrobenzoic acid, 4-methylamino-3-nitro-benzoic acid, Benzoic acid, 4-(methylamino)-3-nitro-, Mfcd00464322, 4-(methylamino)-3-nitrobenzoicacid
Molecular Formula
C8H8N2O4
Molecular Weight
196.16  g/mol
InChI Key
KSMLIIWEQBYUKA-UHFFFAOYSA-N

CAS 41263-74-5
1 2D Structure

CAS 41263-74-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(methylamino)-3-nitrobenzoic acid
2.1.2 InChI
InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
2.1.3 InChI Key
KSMLIIWEQBYUKA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 41263-74-5

2. 4-methylamino-3-nitrobenzoic Acid

3. 4-methylamino-3-nitro-benzoic Acid

4. Benzoic Acid, 4-(methylamino)-3-nitro-

5. Mfcd00464322

6. 4-(methylamino)-3-nitrobenzoicacid

7. Nsc 138300

8. Nsc138300

9. Lead(ii)fluoride

10. Schembl321911

11. Chembl237731

12. Dtxsid20300675

13. 3-nitro-4-methylaminobenzoic Acid

14. 4-methylamino-3-nitro Benzoicacid

15. 4-methylamino-3-nitro Benzoic Acid

16. Bcp08906

17. Zinc3887891

18. Ac-596

19. Akos000214826

20. Akos015965483

21. Cs-w002629

22. Ds-1047

23. Nsc-138300

24. Bp-30015

25. Sy009730

26. Db-070164

27. A6844

28. Am20061057

29. Bb 0218125

30. Ft-0647367

31. M2423

32. En300-09753

33. 263m745

34. Ae-641/04642006

35. A1-00098

36. J-513766

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 196.16 g/mol
Molecular Formula C8H8N2O4
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass196.04840674 g/mol
Monoisotopic Mass196.04840674 g/mol
Topological Polar Surface Area95.2 Ų
Heavy Atom Count14
Formal Charge0
Complexity238
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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